MAXRD SYMBOL

ExportCrystalData

ExportCrystalData["DISCUS",crystal,file]
exports the data associated with crystal to file; applicable for DISCUS.

ExportCrystalData["DIFFUSE",crystal,dir,hkl,limit,m,{w,h}]
exports the data associated with crystal (at hkl with reciprocal space limit using subtraction mode m, and width w and height h) to dir; applicable for DIFFUSE.

Details and OptionsDetails and Options

  • Options:
  • "Detailed"Falseoutput to a more detailed/verbose format
    "IncludeStructureSizeInfo"Truewhether to include ncell line in DISCUS file
  • The following scattering subtraction modes are available from DIFFUSE (see ZMC_handbook_incomplete, pp. 68–69 [2011-05-05]):
  • NoneNno subtraction of Bragg peaks; no diffuse scattering
    "Biso"Ycalculate Bragg scattering from values
    "ExactAverage"Esubtract Bragg scattring from the whole crystal
    "SmallAverage"esubtract Bragg scattering using 5% of the crystal
  • Chop is applied to all coordinates with a tolerance of .
  • If no ADP values are present in $CrystalData, a value of zero will be used in the export.